Chemoinformaics analysis of 1-Methyl-3,4-dihydroisoquinoline


Molecular Weight 145.205 nRot 0
Heavy Atom Molecular Weight 134.117 nRig 11
Exact Molecular Weight 145.089 nRing 2
Solubility: LogS -2.914 nHRing 1
Solubility: LogP 2.641 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 25.1347
nHD 0 BPOL 12.1753
QED 0.53
Synth 2.268
Natural Product Likeliness 0.225
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.941
HIA 0.003
CACO-2 -4.49
MDCK 0.0000344
BBB 0.962
PPB 0.603364
VDSS 2.368
FU 0.373773
CYP1A2-inh 0.684
CYP1A2-sub 0.906
CYP2c19-inh 0.05
CYP2c19-sub 0.563
CYP2c9-inh 0.022
CYP2c9-sub 0.387
CYP2d6-inh 0.868
CYP2d6-sub 0.876
CYP3a4-inh 0.008
CYP3a4-sub 0.435
CL 7.683
T12 0.339
hERG 0.042
Ames 0.016
ROA 0.601
SkinSen 0.295
Carcinogencity 0.099
EI 0.937
Respiratory 0.272
NR-Aromatase 0.008
Antiviral No
Prediction 0.864346